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MMsINC code: MMs01713804

Type: Ionized
Formula: C₂₀H₃₆NO₄+

SMILES:

O(C)c1cc(ccc1OC)COCC(O)C[NH2+]CC(CCCC)CC

InChI:

InChI=1/C20H35NO4/c1-5-7-8-16(6-2)12-21-13-18(22)15-25-14-17-9-10-19(23-3)20(11-17)24-4/h9-11,16,18,21-22H,5-8,12-15H2,1-4H3/p+1/t16-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8732 kcal/mol

Physical Properties
Molecular Weight: 354.511 g/mol	logS: -3.93348	SlogP: 2.6275	Reactive groups: 0

Topological Properties
Globularity: 0.0559996	Sterimol/B1: 3.9225	Sterimol/B2: 4.04747	Sterimol/B3: 5.12338
Sterimol/B4: 5.74739	Sterimol/L: 23.0514

Surface and Volume Properties
Accessible surface: 727.852	Positive charged surface: 614.967	Negative charged surface: 112.885	Volume: 387.375
Hydrophobic surface: 622.85	Hydrophilic surface: 105.002

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01713803
ENAMINE-ZINC06937360